Molecule
ID:121356
General Information
Molecular Formula
C₁₂H₁₁N₃O₂
Molecular Mass
229.23464
Exact Mass
229.08512661
Charge
0
InChI
InChI=1S/C12H11N3O2/c1-15-10-4-3-7(17-2)5-8(10)9-6-13-14-12(16)11(9)15/h3-6H,1-2H3,(H,14,16)
InChIKey
SUCRXNHSPRVXHR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1cn[nH]c(=O)c1n2C
Isomeric Smiles
c12c(n(c3c1cc(cc3)OC)C)c(=O)[nH]nc2
Calculated Properties
JChem
Acid pKa
12.121574
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0746566
LogD (pH = 7.4)
1.0746496
Log P
1.0746568
Molar Refractivity
64.5014
Polarizability
24.47772
Polar Surface Area
55.62
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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